Computer simulation studies of self-assembling macromolecules

Wataru Shinoda, Russell DeVane, Michael L. Klein

Research output: Contribution to journalReview articlepeer-review

69 Citations (Scopus)


Coarse-grained (CG) molecular models are now widely used to understand the structure and functionality of macromolecular self-assembling systems. In the last few years, significant efforts have been devoted to construct quantitative CG models based on data from molecular dynamics (MD) simulations with more detailed all-atom (AA) intermolecular force fields as well as experimental thermodynamic data. We review some of the recent progress pertaining to the MD simulation of self-assembling macromolecular systems, using as illustrations the application of CG models to probe surfactant and lipid self-assembly including liposome and dendrimersome formation as well as the interaction of biomembranes with nanoparticles.

Original languageEnglish
Pages (from-to)175-186
Number of pages12
JournalCurrent Opinion in Structural Biology
Issue number2
Publication statusPublished - Apr 2012
Externally publishedYes

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology


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